(1S,11R)-11,14,14-trimethyl-6,7-diphenyl-3,4,8-triazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,6,9-trien-5-one

C26H25N3O — CID 101085764

IUPAC(1S,11R)-11,14,14-trimethyl-6,7-diphenyl-3,4,8-triazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,6,9-trien-5-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)c1cn3c(-c4ccccc4)c(-c4ccccc4)c(=O)n3nc12
InChIInChI=1S/C26H25N3O/c1-25(2)19-14-15-26(25,3)20-16-28-23(18-12-8-5-9-13-18)21(17-10-6-4-7-11-17)24(30)29(28)27-22(19)20/h4-13,16,19H,14-15H2,1-3H3/t19-,26+/m1/s1
InChIKeyJTXFRBLUQGOQOO-BCHFMIIMSA-N
MW395.51 g/mol
LogP5.30
Rot. Bonds2

About (1S,11R)-11,14,14-trimethyl-6,7-diphenyl-3,4,8-triazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,6,9-trien-5-one

(1S,11R)-11,14,14-trimethyl-6,7-diphenyl-3,4,8-triazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,6,9-trien-5-one (PubChem CID 101085764) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is (1S,11R)-11,14,14-trimethyl-6,7-diphenyl-3,4,8-triazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,6,9-trien-5-one.

Molecular Properties

Compound Name(1S,11R)-11,14,14-trimethyl-6,7-diphenyl-3,4,8-triazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,6,9-trien-5-one
PubChem CID101085764
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name(1S,11R)-11,14,14-trimethyl-6,7-diphenyl-3,4,8-triazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,6,9-trien-5-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)c1cn3c(-c4ccccc4)c(-c4ccccc4)c(=O)n3nc12
InChIInChI=1S/C26H25N3O/c1-25(2)19-14-15-26(25,3)20-16-28-23(18-12-8-5-9-13-18)21(17-10-6-4-7-11-17)24(30)29(28)27-22(19)20/h4-13,16,19H,14-15H2,1-3H3/t19-,26+/m1/s1
InChIKeyJTXFRBLUQGOQOO-BCHFMIIMSA-N
XLogP5.30
TPSA38.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,11R)-11,14,14-trimethyl-6,7-diphenyl-3,4,8-triazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,6,9-trien-5-one with MolForge

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Related Compounds

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(1R)-4-(2-fluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 163443078
5-hydroxy-2-methyl-4,6-diphenylpyridazin-3-one
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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-11,14,14-trimethyl-6,7-diphenyl-3,4,8-triazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,6,9-trien-5-one?
The IUPAC name of (1S,11R)-11,14,14-trimethyl-6,7-diphenyl-3,4,8-triazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,6,9-trien-5-one (CID 101085764) is (1S,11R)-11,14,14-trimethyl-6,7-diphenyl-3,4,8-triazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,6,9-trien-5-one.
What is the SMILES notation for (1S,11R)-11,14,14-trimethyl-6,7-diphenyl-3,4,8-triazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,6,9-trien-5-one?
The canonical SMILES for (1S,11R)-11,14,14-trimethyl-6,7-diphenyl-3,4,8-triazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,6,9-trien-5-one is CC1(C)[C@@H]2CC[C@@]1(C)c1cn3c(-c4ccccc4)c(-c4ccccc4)c(=O)n3nc12.
What is the InChIKey of (1S,11R)-11,14,14-trimethyl-6,7-diphenyl-3,4,8-triazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,6,9-trien-5-one?
The InChIKey is JTXFRBLUQGOQOO-BCHFMIIMSA-N. The full InChI is InChI=1S/C26H25N3O/c1-25(2)19-14-15-26(25,3)20-16-28-23(18-12-8-5-9-13-18)21(17-10-6-4-7-11-17)24(30)29(28)27-22(19)20/h4-13,16,19H,14-15H2,1-3H3/t19-,26+/m1/s1.
What are the key properties of (1S,11R)-11,14,14-trimethyl-6,7-diphenyl-3,4,8-triazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,6,9-trien-5-one?
(1S,11R)-11,14,14-trimethyl-6,7-diphenyl-3,4,8-triazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,6,9-trien-5-one has a molecular weight of 395.51 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-11,14,14-trimethyl-6,7-diphenyl-3,4,8-triazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,6,9-trien-5-one is sourced from PubChem (CID 101085764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).